2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide

C15H14N4S2 — CID 63884768

IUPAC2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
SMILESNC(=S)c1cc(NCCc2nccs2)nc2ccccc12
InChIInChI=1S/C15H14N4S2/c16-15(20)11-9-13(17-6-5-14-18-7-8-21-14)19-12-4-2-1-3-10(11)12/h1-4,7-9H,5-6H2,(H2,16,20)(H,17,19)
InChIKeyKQMJBNVEGALNEP-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.98
Rot. Bonds5

About 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide

2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide (PubChem CID 63884768) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
PubChem CID63884768
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
SMILESNC(=S)c1cc(NCCc2nccs2)nc2ccccc12
InChIInChI=1S/C15H14N4S2/c16-15(20)11-9-13(17-6-5-14-18-7-8-21-14)19-12-4-2-1-3-10(11)12/h1-4,7-9H,5-6H2,(H2,16,20)(H,17,19)
InChIKeyKQMJBNVEGALNEP-UHFFFAOYSA-N
XLogP2.98
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide?
The IUPAC name of 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide (CID 63884768) is 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide is NC(=S)c1cc(NCCc2nccs2)nc2ccccc12.
What is the InChIKey of 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide?
The InChIKey is KQMJBNVEGALNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S2/c16-15(20)11-9-13(17-6-5-14-18-7-8-21-14)19-12-4-2-1-3-10(11)12/h1-4,7-9H,5-6H2,(H2,16,20)(H,17,19).
What are the key properties of 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide?
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide is sourced from PubChem (CID 63884768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).